(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 608928
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@@H](CN(C1)CCc1ccccc1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C24H40N4O/c1-20(2)16-25-24(29)23-15-22(17-27-13-11-26(3)12-14-27)18-28(19-23)10-9-21-7-5-4-6-8-21/h4-8,20,22-23H,9-19H2,1-3H3,(H,25,29)/t22-,23-/m1/s1
• InChIKey: VHWWONBNBXJURD-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.073824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.355944
• LogD (pH = 7.4): -0.5950454
• Log P: 2.6190755
• 摩尔折射率: 122.1251 cm^3
• 极化性: 47.758286 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.81
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7